Marek Śmieja

Witold Wydmański, Oleksii Bulenok, Marek Śmieja

Deep learning has achieved impressive performance in many domains, such as computer vision and natural language processing, but its advantage over classical shallow methods on tabular datasets remains questionable. It is especially challenging to surpass the performance of tree-like ensembles, such as XGBoost or Random Forests, on small-sized datasets (less than 1k samples). To tackle this challenge, we introduce HyperTab, a hypernetwork-based approach to solving small sample problems on tabular datasets. By combining the advantages of Random Forests and neural networks, HyperTab generates an ensemble of neural networks, where each target model is specialized to process a specific lower-dimensional view of the data. Since each view plays the role of data augmentation, we virtually increase the number of training samples while keeping the number of trainable parameters unchanged, which prevents model overfitting. We evaluated HyperTab on more than 40 tabular datasets of a varying number of samples and domains of origin, and compared its performance with shallow and deep learning models representing the current state-of-the-art. We show that HyperTab consistently outranks other methods on small data (with a statistically significant difference) and scores comparable to them on larger datasets. We make a python package with the code available to download at https://pypi.org/project/hypertab/

Adrian Suwała, Bartosz Wójcik, Magdalena Proszewska et al.

Conditional GANs are frequently used for manipulating the attributes of face images, such as expression, hairstyle, pose, or age. Even though the state-of-the-art models successfully modify the requested attributes, they simultaneously modify other important characteristics of the image, such as a person's identity. In this paper, we focus on solving this problem by introducing PluGeN4Faces, a plugin to StyleGAN, which explicitly disentangles face attributes from a person's identity. Our key idea is to perform training on images retrieved from movie frames, where a given person appears in various poses and with different attributes. By applying a type of contrastive loss, we encourage the model to group images of the same person in similar regions of latent space. Our experiments demonstrate that the modifications of face attributes performed by PluGeN4Faces are significantly less invasive on the remaining characteristics of the image than in the existing state-of-the-art models.

Michał Znaleźniak, Przemysław Rola, Patryk Kaszuba et al.

Deep clustering has been dominated by flat models, which split a dataset into a predefined number of groups. Although recent methods achieve an extremely high similarity with the ground truth on popular benchmarks, the information contained in the flat partition is limited. In this paper, we introduce CoHiClust, a Contrastive Hierarchical Clustering model based on deep neural networks, which can be applied to typical image data. By employing a self-supervised learning approach, CoHiClust distills the base network into a binary tree without access to any labeled data. The hierarchical clustering structure can be used to analyze the relationship between clusters, as well as to measure the similarity between data points. Experiments demonstrate that CoHiClust generates a reasonable structure of clusters, which is consistent with our intuition and image semantics. Moreover, it obtains superior clustering accuracy on most of the image datasets compared to the state-of-the-art flat clustering models.

Piotr Gaiński, Michał Koziarski, Jacek Tabor et al.

Graph Neural Networks (GNNs) play a fundamental role in many deep learning problems, in particular in cheminformatics. However, typical GNNs cannot capture the concept of chirality, which means they do not distinguish between the 3D graph of a chemical compound and its mirror image (enantiomer). The ability to distinguish between enantiomers is important especially in drug discovery because enantiomers can have very distinct biochemical properties. In this paper, we propose a theoretically justified message-passing scheme, which makes GNNs sensitive to the order of node neighbors. We apply that general concept in the context of molecular chirality to construct Chiral Edge Neural Network (ChiENN) layer which can be appended to any GNN model to enable chirality-awareness. Our experiments show that adding ChiENN layers to a GNN outperforms current state-of-the-art methods in chiral-sensitive molecular property prediction tasks.

Klaudia Bałazy, Łukasz Struski, Marek Śmieja et al.

Nowadays artificial neural network models achieve remarkable results in many disciplines. Functions mapping the representation provided by the model to the probability distribution are the inseparable aspect of deep learning solutions. Although softmax is a commonly accepted probability mapping function in the machine learning community, it cannot return sparse outputs and always spreads the positive probability to all positions. In this paper, we propose r-softmax, a modification of the softmax, outputting sparse probability distribution with controllable sparsity rate. In contrast to the existing sparse probability mapping functions, we provide an intuitive mechanism for controlling the output sparsity level. We show on several multi-label datasets that r-softmax outperforms other sparse alternatives to softmax and is highly competitive with the original softmax. We also apply r-softmax to the self-attention module of a pre-trained transformer language model and demonstrate that it leads to improved performance when fine-tuning the model on different natural language processing tasks.

Bartosz Wójcik, Jacek Grela, Marek Śmieja et al.

Deep neural networks present impressive performance, yet they cannot reliably estimate their predictive confidence, limiting their applicability in high-risk domains. We show that applying a multi-label one-vs-all loss reveals classification ambiguity and reduces model overconfidence. The introduced SLOVA (Single Label One-Vs-All) model redefines typical one-vs-all predictive probabilities to a single label situation, where only one class is the correct answer. The proposed classifier is confident only if a single class has a high probability and other probabilities are negligible. Unlike the typical softmax function, SLOVA naturally detects out-of-distribution samples if the probabilities of all other classes are small. The model is additionally fine-tuned with exponential calibration, which allows us to precisely align the confidence score with model accuracy. We verify our approach on three tasks. First, we demonstrate that SLOVA is competitive with the state-of-the-art on in-distribution calibration. Second, the performance of SLOVA is robust under dataset shifts. Finally, our approach performs extremely well in the detection of out-of-distribution samples. Consequently, SLOVA is a tool that can be used in various applications where uncertainty modeling is required.

Patryk Krukowski, Jacek Tabor, Przemysław Spurek et al.

Data-free continual learning (DFCIL) relies on model inversion to synthesize pseudo-samples and mitigate catastrophic forgetting. However, existing inversion methods are fundamentally limited by a simplifying assumption: they model feature distributions using diagonal covariance, effectively ignoring correlations that define the geometry of learned representations. As a result, synthesized samples often lack fidelity, limiting knowledge retention. In this work, we show that modeling feature dependencies is a key ingredient for effective DFCIL. We introduce REMIX, a structured covariance modeling framework that enables scalable full-covariance modeling without the prohibitive cost of dense matrix inversion and log-determinant computation. By leveraging a Laplace kernel parameterization, REMIX captures structured feature dependencies using memory that scales linearly with the feature dimensionality, while requiring only an additional logarithmic factor in computation. Modeling these correlations produces more coherent synthetic samples and consistently improves performance across standard DFCIL benchmarks. Our results demonstrate that moving beyond diagonal assumptions is essential for effective and scalable data-free continual learning. Our code is available at https://github. com/pkrukowski1/REMIX-Model-Inversion-via-Laplace-Kernel.

Paweł Morawiecki, Andrii Krutsylo, Maciej Wołczyk et al.

Continual Learning aims to bring machine learning into a more realistic scenario, where tasks are learned sequentially and the i.i.d. assumption is not preserved. Although this setting is natural for biological systems, it proves very difficult for machine learning models such as artificial neural networks. To reduce this performance gap, we investigate the question whether biologically inspired Hebbian learning is useful for tackling continual challenges. In particular, we highlight a realistic and often overlooked unsupervised setting, where the learner has to build representations without any supervision. By combining sparse neural networks with Hebbian learning principle, we build a simple yet effective alternative (HebbCL) to typical neural network models trained via the gradient descent. Due to Hebbian learning, the network have easily interpretable weights, which might be essential in critical application such as security or healthcare. We demonstrate the efficacy of HebbCL in an unsupervised learning setting applied to MNIST and Omniglot datasets. We also adapt the algorithm to the supervised scenario and obtain promising results in the class-incremental learning.

Piotr Kubaty, Patryk Marszałek, Łukasz Struski et al.

Vision-language models learn powerful multimodal embeddings, yet their internal semantics remain opaque. While sparse autoencoders (SAEs) can extract interpretable features, they rely on expanding the representation dimension, which compromises the original geometry and introduces redundancy. We introduce CEDAR (Conceptual Embedding Disentanglement via Adaptive Rotation), a post-hoc method that reveals the compositional structure of pretrained embeddings without increasing dimensionality. By learning an invertible transformation with a top-$k$ sparsity bottleneck, CEDAR concentrates semantic information into axis-aligned disentangled coordinates. In CLIP-like architecture, individual coordinates can be interpreted with textual concepts, while for generative models such as BLIP, they can be decoded into natural language descriptions. Experiments demonstrate that CEDAR achieves a competitive reconstruction-sparsity trade-off while producing explanations that are more interpretable and better aligned with human perception. Our results suggest that the apparent entanglement in vision-language representations can be resolved through a suitable change of basis, eliminating the need for overcomplete expansions.

Witold Wydmański, Ulvi Movsum-zada, Jacek Tabor et al.

Although deep learning models have had great success in natural language processing and computer vision, we do not observe comparable improvements in the case of tabular data, which is still the most common data type used in biological, industrial and financial applications. In particular, it is challenging to transfer large-scale pre-trained models to downstream tasks defined on small tabular datasets. To address this, we propose VisTabNet -- a cross-modal transfer learning method, which allows for adapting Vision Transformer (ViT) with pre-trained weights to process tabular data. By projecting tabular inputs to patch embeddings acceptable by ViT, we can directly apply a pre-trained Transformer Encoder to tabular inputs. This approach eliminates the conceptual cost of designing a suitable architecture for processing tabular data, while reducing the computational cost of training the model from scratch. Experimental results on multiple small tabular datasets (less than 1k samples) demonstrate VisTabNet's superiority, outperforming both traditional ensemble methods and recent deep learning models. The proposed method goes beyond conventional transfer learning practice and shows that pre-trained image models can be transferred to solve tabular problems, extending the boundaries of transfer learning. We share our example implementation as a GitHub repository available at https://github.com/wwydmanski/VisTabNet.

Patryk Marszałek, Ulvi Movsum-zada, Oleksii Furman et al.

In recent years, there has been a growing interest in explainable AI methods. We want not only to make accurate predictions using sophisticated neural networks but also to understand what the model's decision is based on. One of the fundamental levels of interpretability is to provide counterfactual examples explaining the rationale behind the decision and identifying which features, and to what extent, must be modified to alter the model's outcome. To address these requirements, we introduce HyConEx, a classification model based on deep hypernetworks specifically designed for tabular data. Owing to its unique architecture, HyConEx not only provides class predictions but also delivers local interpretations for individual data samples in the form of counterfactual examples that steer a given sample toward an alternative class. While many explainable methods generated counterfactuals for external models, there have been no interpretable classifiers simultaneously producing counterfactual samples so far. HyConEx achieves competitive performance on several metrics assessing classification accuracy and fulfilling the criteria of a proper counterfactual attack. This makes HyConEx a distinctive deep learning model, which combines predictions and explainers as an all-in-one neural network. The code is available at https://github.com/gmum/HyConEx.

Witold Wydmański, Marek Śmieja

Feature selection in deep learning remains a critical challenge, particularly for high-dimensional tabular data where interpretability and computational efficiency are paramount. We present GFSNetwork, a novel neural architecture that performs differentiable feature selection through temperature-controlled Gumbel-Sigmoid sampling. Unlike traditional methods, where the user has to define the requested number of features, GFSNetwork selects it automatically during an end-to-end process. Moreover, GFSNetwork maintains constant computational overhead regardless of the number of input features. We evaluate GFSNetwork on a series of classification and regression benchmarks, where it consistently outperforms recent methods including DeepLasso, attention maps, as well as traditional feature selectors, while using significantly fewer features. Furthermore, we validate our approach on real-world metagenomic datasets, demonstrating its effectiveness in high-dimensional biological data. Concluding, our method provides a scalable solution that bridges the gap between neural network flexibility and traditional feature selection interpretability. We share our python implementation of GFSNetwork at https://github.com/wwydmanski/GFSNetwork, as well as a PyPi package (gfs_network).

Kacper Jurek, Wojciech Batko, Marek Śmieja et al.

Learning from scarce labeled data with a larger pool of unlabeled samples, known as semi-supervised few-shot learning (SS-FSL), remains critical for applications involving tabular data in domains like medicine, finance, and science. The existing SS-FSL methods often rely on self-supervised learning (SSL) frameworks developed for vision or language, which assume the availability of a natural form of data augmentations. For tabular data, defining meaningful augmentations is non-trivial and can easily distort semantics, limiting the effectiveness of conventional SSL. In this work, we rethink SSL for tabular data and propose Separated-at-Birth Alignment (SeBA), a joint-embedding framework for SS-FSL that eliminates the dependence on augmentations. Our core idea is to separate the data into two independent, but complementary views and align the representations of one view to mirror the nearest-neighbor correspondence of the data in the second view. Our experimental evaluation supported by a theoretical analysis justifies that SeBA generates an output space, which improves the feature-label relationship. An experimental study conducted in various benchmark datasets demonstrates that SeBA achieves the state-of-the-art performance in the majority of cases, opening a new avenue for SS-FSL paradigm in the domain of tabular data.

Oleksii Furman, Patryk Marszałek, Jan Masłowski et al.

Counterfactual explanations (CFs) provide human-interpretable insights into model's predictions by identifying minimal changes to input features that would alter the model's output. However, existing methods struggle to generate multiple high-quality explanations that (1) affect only a small portion of the features, (2) can be applied to tabular data with heterogeneous features, and (3) are consistent with the user-defined constraints. We propose CounterFlowNet, a generative approach that formulates CF generation as sequential feature modification using conditional Generative Flow Networks (GFlowNet). CounterFlowNet is trained to sample CFs proportionally to a user-specified reward function that can encode key CF desiderata: validity, sparsity, proximity and plausibility, encouraging high-quality explanations. The sequential formulation yields highly sparse edits, while a unified action space seamlessly supports continuous and categorical features. Moreover, actionability constraints, such as immutability and monotonicity of features, can be enforced at inference time via action masking, without retraining. Experiments on eight datasets under two evaluation protocols demonstrate that CounterFlowNet achieves superior trade-offs between validity, sparsity, plausibility, and diversity with full satisfaction of the given constraints.

Marcin Przewięźlikowski, Randall Balestriero, Wojciech Jasiński et al.

Masked Image Modeling (MIM) has emerged as a promising approach for Self-Supervised Learning (SSL) of visual representations. However, the out-of-the-box performance of MIMs is typically inferior to competing approaches. Most users cannot afford fine-tuning due to the need for large amounts of data, high GPU consumption, and specialized user knowledge. Therefore, the practical use of MIM representations is limited. In this paper we ask what is the reason for the poor out-of-the-box performance of MIMs. Is it due to weaker features produced by MIM models, or is it due to suboptimal usage? Through detailed analysis, we show that attention in MIMs is spread almost uniformly over many patches, leading to ineffective aggregation by the [cls] token. Based on this insight, we propose Selective Aggregation to better capture the rich semantic information retained in patch tokens, which significantly improves the out-of-the-box performance of MIM.

Oleksii Furman, Ulvi Movsum-zada, Patryk Marszalek et al.

Counterfactual explanations play a pivotal role in explainable artificial intelligence (XAI) by offering intuitive, human-understandable alternatives that elucidate machine learning model decisions. Despite their significance, existing methods for generating counterfactuals often require constant access to the predictive model, involve computationally intensive optimization for each instance and lack the flexibility to adapt to new user-defined constraints without retraining. In this paper, we propose DiCoFlex, a novel model-agnostic, conditional generative framework that produces multiple diverse counterfactuals in a single forward pass. Leveraging conditional normalizing flows trained solely on labeled data, DiCoFlex addresses key limitations by enabling real-time user-driven customization of constraints such as sparsity and actionability at inference time. Extensive experiments on standard benchmark datasets show that DiCoFlex outperforms existing methods in terms of validity, diversity, proximity, and constraint adherence, making it a practical and scalable solution for counterfactual generation in sensitive decision-making domains.

Patryk Marszałek, Tomasz Kuśmierczyk, Witold Wydmański et al.

Clustering tabular data remains a significant open challenge in data analysis and machine learning. Unlike for image data, similarity between tabular records often varies across datasets, making the definition of clusters highly dataset-dependent. Furthermore, the absence of supervised signals complicates hyperparameter tuning in deep learning clustering methods, frequently resulting in unstable performance. To address these issues and reduce the need for per-dataset tuning, we adopt an emerging approach in deep learning: zero-shot learning. We propose ZEUS, a self-contained model capable of clustering new datasets without any additional training or fine-tuning. It operates by decomposing complex datasets into meaningful components that can then be clustered effectively. Thanks to pre-training on synthetic datasets generated from a latent-variable prior, it generalizes across various datasets without requiring user intervention. To the best of our knowledge, ZEUS is the first zero-shot method capable of generating embeddings for tabular data in a fully unsupervised manner. Experimental results demonstrate that it performs on par with or better than traditional clustering algorithms and recent deep learning-based methods, while being significantly faster and more user-friendly.

Andrzej Bedychaj, Jacek Tabor, Marek Śmieja

Deep conditional generative models are excellent tools for creating high-quality images and editing their attributes. However, training modern generative models from scratch is very expensive and requires large computational resources. In this paper, we introduce StyleAutoEncoder (StyleAE), a lightweight AutoEncoder module, which works as a plugin for pre-trained generative models and allows for manipulating the requested attributes of images. The proposed method offers a cost-effective solution for training deep generative models with limited computational resources, making it a promising technique for a wide range of applications. We evaluate StyleAutoEncoder by combining it with StyleGAN, which is currently one of the top generative models. Our experiments demonstrate that StyleAutoEncoder is at least as effective in manipulating image attributes as the state-of-the-art algorithms based on invertible normalizing flows. However, it is simpler, faster, and gives more freedom in designing neural

Piotr Gaiński, Michał Koziarski, Krzysztof Maziarz et al.

Single-step retrosynthesis aims to predict a set of reactions that lead to the creation of a target molecule, which is a crucial task in molecular discovery. Although a target molecule can often be synthesized with multiple different reactions, it is not clear how to verify the feasibility of a reaction, because the available datasets cover only a tiny fraction of the possible solutions. Consequently, the existing models are not encouraged to explore the space of possible reactions sufficiently. In this paper, we propose a novel single-step retrosynthesis model, RetroGFN, that can explore outside the limited dataset and return a diverse set of feasible reactions by leveraging a feasibility proxy model during the training. We show that RetroGFN achieves competitive results on standard top-k accuracy while outperforming existing methods on round-trip accuracy. Moreover, we provide empirical arguments in favor of using round-trip accuracy, which expands the notion of feasibility with respect to the standard top-k accuracy metric.

Marcin Przewięźlikowski, Marcin Osial, Bartosz Zieliński et al.

Collaborative self-supervised learning has recently become feasible in highly distributed environments by dividing the network layers between client devices and a central server. However, state-of-the-art methods, such as MocoSFL, are optimized for network division at the initial layers, which decreases the protection of the client data and increases communication overhead. In this paper, we demonstrate that splitting depth is crucial for maintaining privacy and communication efficiency in distributed training. We also show that MocoSFL suffers from a catastrophic quality deterioration for the minimal communication overhead. As a remedy, we introduce Momentum-Aligned contrastive Split Federated Learning (MonAcoSFL), which aligns online and momentum client models during training procedure. Consequently, we achieve state-of-the-art accuracy while significantly reducing the communication overhead, making MonAcoSFL more practical in real-world scenarios.

Marcin Przewięźlikowski, Mateusz Pyla, Bartosz Zieliński et al.

Self-supervised learning (SSL) is a powerful technique for learning from unlabeled data. By learning to remain invariant to applied data augmentations, methods such as SimCLR and MoCo can reach quality on par with supervised approaches. However, this invariance may be detrimental for solving downstream tasks that depend on traits affected by augmentations used during pretraining, such as color. In this paper, we propose to foster sensitivity to such characteristics in the representation space by modifying the projector network, a common component of self-supervised architectures. Specifically, we supplement the projector with information about augmentations applied to images. For the projector to take advantage of this auxiliary conditioning when solving the SSL task, the feature extractor learns to preserve the augmentation information in its representations. Our approach, coined Conditional Augmentation-aware Self-supervised Learning (CASSLE), is directly applicable to typical joint-embedding SSL methods regardless of their objective functions. Moreover, it does not require major changes in the network architecture or prior knowledge of downstream tasks. In addition to an analysis of sensitivity towards different data augmentations, we conduct a series of experiments, which show that CASSLE improves over various SSL methods, reaching state-of-the-art performance in multiple downstream tasks.

Marcin Przewięźlikowski, Marek Śmieja, Łukasz Struski et al.

Processing of missing data by modern neural networks, such as CNNs, remains a fundamental, yet unsolved challenge, which naturally arises in many practical applications, like image inpainting or autonomous vehicles and robots. While imputation-based techniques are still one of the most popular solutions, they frequently introduce unreliable information to the data and do not take into account the uncertainty of estimation, which may be destructive for a machine learning model. In this paper, we present MisConv, a general mechanism, for adapting various CNN architectures to process incomplete images. By modeling the distribution of missing values by the Mixture of Factor Analyzers, we cover the spectrum of possible replacements and find an analytical formula for the expected value of convolution operator applied to the incomplete image. The whole framework is realized by matrix operations, which makes MisConv extremely efficient in practice. Experiments performed on various image processing tasks demonstrate that MisConv achieves superior or comparable performance to the state-of-the-art methods.

Dawid Warszycki, Łukasz Struski, Marek Śmieja et al.

Structural fingerprints and pharmacophore modeling are methodologies that have been used for at least two decades in various fields of cheminformatics: from similarity searching to machine learning (ML). Advances in silico techniques consequently led to combining both these methodologies into a new approach known as pharmacophore fingerprint. Herein, we propose a high-resolution, pharmacophore fingerprint called Pharmacoprint that encodes the presence, types, and relationships between pharmacophore features of a molecule. Pharmacoprint was evaluated in classification experiments by using ML algorithms (logistic regression, support vector machines, linear support vector machines, and neural networks) and outperformed other popular molecular fingerprints (i.e., Estate, MACCS, PubChem, Substructure, Klekotha-Roth, CDK, Extended, and GraphOnly) and ChemAxon Pharmacophoric Features fingerprint. Pharmacoprint consisted of 39973 bits; several methods were applied for dimensionality reduction, and the best algorithm not only reduced the length of bit string but also improved the efficiency of ML tests. Further optimization allowed us to define the best parameter settings for using Pharmacoprint in discrimination tests and for maximizing statistical parameters. Finally, Pharmacoprint generated for 3D structures with defined hydrogens as input data was applied to neural networks with a supervised autoencoder for selecting the most important bits and allowed to maximize Matthews Correlation Coefficient up to 0.962. The results show the potential of Pharmacoprint as a new, perspective tool for computer-aided drug design.

Maciej Wołczyk, Magdalena Proszewska, Łukasz Maziarka et al.

Modern generative models achieve excellent quality in a variety of tasks including image or text generation and chemical molecule modeling. However, existing methods often lack the essential ability to generate examples with requested properties, such as the age of the person in the photo or the weight of the generated molecule. Incorporating such additional conditioning factors would require rebuilding the entire architecture and optimizing the parameters from scratch. Moreover, it is difficult to disentangle selected attributes so that to perform edits of only one attribute while leaving the others unchanged. To overcome these limitations we propose PluGeN (Plugin Generative Network), a simple yet effective generative technique that can be used as a plugin to pre-trained generative models. The idea behind our approach is to transform the entangled latent representation using a flow-based module into a multi-dimensional space where the values of each attribute are modeled as an independent one-dimensional distribution. In consequence, PluGeN can generate new samples with desired attributes as well as manipulate labeled attributes of existing examples. Due to the disentangling of the latent representation, we are even able to generate samples with rare or unseen combinations of attributes in the dataset, such as a young person with gray hair, men with make-up, or women with beards. We combined PluGeN with GAN and VAE models and applied it to conditional generation and manipulation of images and chemical molecule modeling. Experiments demonstrate that PluGeN preserves the quality of backbone models while adding the ability to control the values of labeled attributes.

Marcin Sendera, Marek Śmieja, Łukasz Maziarka et al.

We propose FlowSVDD -- a flow-based one-class classifier for anomaly/outliers detection that realizes a well-known SVDD principle using deep learning tools. Contrary to other approaches to deep SVDD, the proposed model is instantiated using flow-based models, which naturally prevents from collapsing of bounding hypersphere into a single point. Experiments show that FlowSVDD achieves comparable results to the current state-of-the-art methods and significantly outperforms related deep SVDD methods on benchmark datasets.

Łukasz Struski, Tomasz Danel, Marek Śmieja et al.

Recent years have seen a surge in research on deep interpretable neural networks with decision trees as one of the most commonly incorporated tools. There are at least three advantages of using decision trees over logistic regression classification models: they are easy to interpret since they are based on binary decisions, they can make decisions faster, and they provide a hierarchy of classes. However, one of the well-known drawbacks of decision trees, as compared to decision graphs, is that decision trees cannot reuse the decision nodes. Nevertheless, decision graphs were not commonly used in deep learning due to the lack of efficient gradient-based training techniques. In this paper, we fill this gap and provide a general paradigm based on Markov processes, which allows for efficient training of the special type of decision graphs, which we call Self-Organizing Neural Graphs (SONG). We provide an extensive theoretical study of SONG, complemented by experiments conducted on Letter, Connect4, MNIST, CIFAR, and TinyImageNet datasets, showing that our method performs on par or better than existing decision models.

Maciej Wołczyk, Bartosz Wójcik, Klaudia Bałazy et al.

The problem of reducing processing time of large deep learning models is a fundamental challenge in many real-world applications. Early exit methods strive towards this goal by attaching additional Internal Classifiers (ICs) to intermediate layers of a neural network. ICs can quickly return predictions for easy examples and, as a result, reduce the average inference time of the whole model. However, if a particular IC does not decide to return an answer early, its predictions are discarded, with its computations effectively being wasted. To solve this issue, we introduce Zero Time Waste (ZTW), a novel approach in which each IC reuses predictions returned by its predecessors by (1) adding direct connections between ICs and (2) combining previous outputs in an ensemble-like manner. We conduct extensive experiments across various datasets and architectures to demonstrate that ZTW achieves a significantly better accuracy vs. inference time trade-off than other recently proposed early exit methods.

Maciej Zięba, Marcin Przewięźlikowski, Marek Śmieja et al.

Predicting future states or actions of a given system remains a fundamental, yet unsolved challenge of intelligence, especially in the scope of complex and non-deterministic scenarios, such as modeling behavior of humans. Existing approaches provide results under strong assumptions concerning unimodality of future states, or, at best, assuming specific probability distributions that often poorly fit to real-life conditions. In this work we introduce a robust and flexible probabilistic framework that allows to model future predictions with virtually no constrains regarding the modality or underlying probability distribution. To achieve this goal, we leverage a hypernetwork architecture and train a continuous normalizing flow model. The resulting method dubbed RegFlow achieves state-of-the-art results on several benchmark datasets, outperforming competing approaches by a significant margin.

Tomasz Danel, Marek Śmieja, Łukasz Struski et al.

We investigate the problem of training neural networks from incomplete images without replacing missing values. For this purpose, we first represent an image as a graph, in which missing pixels are entirely ignored. The graph image representation is processed using a spatial graph convolutional network (SGCN) -- a type of graph convolutional networks, which is a proper generalization of classical CNNs operating on images. On one hand, our approach avoids the problem of missing data imputation while, on the other hand, there is a natural correspondence between CNNs and SGCN. Experiments confirm that our approach performs better than analogical CNNs with the imputation of missing values on typical classification and reconstruction tasks.

Łukasz Maziarka, Marek Śmieja, Marcin Sendera et al.

We propose OneFlow - a flow-based one-class classifier for anomaly (outlier) detection that finds a minimal volume bounding region. Contrary to density-based methods, OneFlow is constructed in such a way that its result typically does not depend on the structure of outliers. This is caused by the fact that during training the gradient of the cost function is propagated only over the points located near to the decision boundary (behavior similar to the support vectors in SVM). The combination of flow models and a Bernstein quantile estimator allows OneFlow to find a parametric form of bounding region, which can be useful in various applications including describing shapes from 3D point clouds. Experiments show that the proposed model outperforms related methods on real-world anomaly detection problems.

Marcin Przewięźlikowski, Marek Śmieja, Łukasz Struski

We consider the problem of estimating the conditional probability distribution of missing values given the observed ones. We propose an approach, which combines the flexibility of deep neural networks with the simplicity of Gaussian mixture models (GMMs). Given an incomplete data point, our neural network returns the parameters of Gaussian distribution (in the form of Factor Analyzers model) representing the corresponding conditional density. We experimentally verify that our model provides better log-likelihood than conditional GMM trained in a typical way. Moreover, imputation obtained by replacing missing values using the mean vector of our model looks visually plausible.

Bartosz Wójcik, Paweł Morawiecki, Marek Śmieja et al.

We present a mechanism for detecting adversarial examples based on data representations taken from the hidden layers of the target network. For this purpose, we train individual autoencoders at intermediate layers of the target network. This allows us to describe the manifold of true data and, in consequence, decide whether a given example has the same characteristics as true data. It also gives us insight into the behavior of adversarial examples and their flow through the layers of a deep neural network. Experimental results show that our method outperforms the state of the art in supervised and unsupervised settings.

Marek Śmieja, Łukasz Struski, Mário A. T. Figueiredo

In this paper, we introduce a neural network framework for semi-supervised clustering (SSC) with pairwise (must-link or cannot-link) constraints. In contrast to existing approaches, we decompose SSC into two simpler classification tasks/stages: the first stage uses a pair of Siamese neural networks to label the unlabeled pairs of points as must-link or cannot-link; the second stage uses the fully pairwise-labeled dataset produced by the first stage in a supervised neural-network-based clustering method. The proposed approach, S3C2 (Semi-Supervised Siamese Classifiers for Clustering), is motivated by the observation that binary classification (such as assigning pairwise relations) is usually easier than multi-class clustering with partial supervision. On the other hand, being classification-based, our method solves only well-defined classification problems, rather than less well specified clustering tasks. Extensive experiments on various datasets demonstrate the high performance of the proposed method.

Maciej Wołczyk, Jacek Tabor, Marek Śmieja et al.

We introduce bio-inspired artificial neural networks consisting of neurons that are additionally characterized by spatial positions. To simulate properties of biological systems we add the costs penalizing long connections and the proximity of neurons in a two-dimensional space. Our experiments show that in the case where the network performs two different tasks, the neurons naturally split into clusters, where each cluster is responsible for processing a different task. This behavior not only corresponds to the biological systems, but also allows for further insight into interpretability or continual learning.

Tomasz Danel, Przemysław Spurek, Jacek Tabor et al.

Graph Convolutional Networks (GCNs) have recently become the primary choice for learning from graph-structured data, superseding hash fingerprints in representing chemical compounds. However, GCNs lack the ability to take into account the ordering of node neighbors, even when there is a geometric interpretation of the graph vertices that provides an order based on their spatial positions. To remedy this issue, we propose Spatial Graph Convolutional Network (SGCN) which uses spatial features to efficiently learn from graphs that can be naturally located in space. Our contribution is threefold: we propose a GCN-inspired architecture which (i) leverages node positions, (ii) is a proper generalization of both GCNs and Convolutional Neural Networks (CNNs), (iii) benefits from augmentation which further improves the performance and assures invariance with respect to the desired properties. Empirically, SGCN outperforms state-of-the-art graph-based methods on image classification and chemical tasks.

Marek Śmieja, Maciej Wołczyk, Jacek Tabor et al.

We propose a semi-supervised generative model, SeGMA, which learns a joint probability distribution of data and their classes and which is implemented in a typical Wasserstein auto-encoder framework. We choose a mixture of Gaussians as a target distribution in latent space, which provides a natural splitting of data into clusters. To connect Gaussian components with correct classes, we use a small amount of labeled data and a Gaussian classifier induced by the target distribution. SeGMA is optimized efficiently due to the use of Cramer-Wold distance as a maximum mean discrepancy penalty, which yields a closed-form expression for a mixture of spherical Gaussian components and thus obviates the need of sampling. While SeGMA preserves all properties of its semi-supervised predecessors and achieves at least as good generative performance on standard benchmark data sets, it presents additional features: (a) interpolation between any pair of points in the latent space produces realistically-looking samples; (b) combining the interpolation property with disentangled class and style variables, SeGMA is able to perform a continuous style transfer from one class to another; (c) it is possible to change the intensity of class characteristics in a data point by moving the latent representation of the data point away from specific Gaussian components.

Paweł Morawiecki, Przemysław Spurek, Marek Śmieja et al.

We present an efficient technique, which allows to train classification networks which are verifiably robust against norm-bounded adversarial attacks. This framework is built upon the work of Gowal et al., who applies the interval arithmetic to bound the activations at each layer and keeps the prediction invariant to the input perturbation. While that method is faster than competitive approaches, it requires careful tuning of hyper-parameters and a large number of epochs to converge. To speed up and stabilize training, we supply the cost function with an additional term, which encourages the model to keep the interval bounds at hidden layers small. Experimental results demonstrate that we can achieve comparable (or even better) results using a smaller number of training iterations, in a more stable fashion. Moreover, the proposed model is not so sensitive to the exact specification of the training process, which makes it easier to use by practitioners.

Sylwester Klocek, Łukasz Maziarka, Maciej Wołczyk et al.

Motivated by the human way of memorizing images we introduce their functional representation, where an image is represented by a neural network. For this purpose, we construct a hypernetwork which takes an image and returns weights to the target network, which maps point from the plane (representing positions of the pixel) into its corresponding color in the image. Since the obtained representation is continuous, one can easily inspect the image at various resolutions and perform on it arbitrary continuous operations. Moreover, by inspecting interpolations we show that such representation has some properties characteristic to generative models. To evaluate the proposed mechanism experimentally, we apply it to image super-resolution problem. Despite using a single model for various scaling factors, we obtained results comparable to existing super-resolution methods.

Łukasz Maziarka, Marek Śmieja, Aleksandra Nowak et al.

Global pooling, such as max- or sum-pooling, is one of the key ingredients in deep neural networks used for processing images, texts, graphs and other types of structured data. Based on the recent DeepSets architecture proposed by Zaheer et al. (NIPS 2017), we introduce a Set Aggregation Network (SAN) as an alternative global pooling layer. In contrast to typical pooling operators, SAN allows to embed a given set of features to a vector representation of arbitrary size. We show that by adjusting the size of embedding, SAN is capable of preserving the whole information from the input. In experiments, we demonstrate that replacing global pooling layer by SAN leads to the improvement of classification accuracy. Moreover, it is less prone to overfitting and can be used as a regularizer.

Bartosz Zieliński, Łukasz Struski, Marek Śmieja et al.

In this paper, we analyze if cascade usage of the context encoder with increasing input can improve the results of the inpainting. For this purpose, we train context encoder for 64x64 pixels images in a standard way and use its resized output to fill in the missing input region of the 128x128 context encoder, both in training and evaluation phase. As the result, the inpainting is visibly more plausible. In order to thoroughly verify the results, we introduce normalized squared-distortion, a measure for quantitative inpainting evaluation, and we provide its mathematical explanation. This is the first attempt to formalize the inpainting measure, which is based on the properties of latent feature representation, instead of L2 reconstruction loss.

Marek Śmieja, Krzysztof Hajto, Jacek Tabor

In this paper we propose a mixture model, SparseMix, for clustering of sparse high dimensional binary data, which connects model-based with centroid-based clustering. Every group is described by a representative and a probability distribution modeling dispersion from this representative. In contrast to classical mixture models based on EM algorithm, SparseMix: -is especially designed for the processing of sparse data, -can be efficiently realized by an on-line Hartigan optimization algorithm, -is able to automatically reduce unnecessary clusters. We perform extensive experimental studies on various types of data, which confirm that SparseMix builds partitions with higher compatibility with reference grouping than related methods. Moreover, constructed representatives often better reveal the internal structure of data.

Marek Śmieja, Jacek Tabor

Gaussian mixture model is very useful in many practical problems. Nevertheless, it cannot be directly generalized to non Euclidean spaces. To overcome this problem we present a spherical Gaussian-based clustering approach for partitioning data sets with respect to arbitrary dissimilarity measure. The proposed method is a combination of spherical Cross-Entropy Clustering with a generalized Wards approach. The algorithm finds the optimal number of clusters by automatically removing groups which carry no information. Moreover, it is scale invariant and allows for forming of spherically-shaped clusters of arbitrary sizes. In order to graphically represent and interpret the results the notion of Voronoi diagram was generalized to non Euclidean spaces and applied for introduced clustering method.

Marek Śmieja, Łukasz Struski, Jacek Tabor

In this paper, we focus on finding clusters in partially categorized data sets. We propose a semi-supervised version of Gaussian mixture model, called C3L, which retrieves natural subgroups of given categories. In contrast to other semi-supervised models, C3L is parametrized by user-defined leakage level, which controls maximal inconsistency between initial categorization and resulting clustering. Our method can be implemented as a module in practical expert systems to detect clusters, which combine expert knowledge with true distribution of data. Moreover, it can be used for improving the results of less flexible clustering techniques, such as projection pursuit clustering. The paper presents extensive theoretical analysis of the model and fast algorithm for its efficient optimization. Experimental results show that C3L finds high quality clustering model, which can be applied in discovering meaningful groups in partially classified data.

Marek Śmieja, Bernhard C. Geiger

In this paper, we propose a semi-supervised clustering method, CEC-IB, that models data with a set of Gaussian distributions and that retrieves clusters based on a partial labeling provided by the user (partition-level side information). By combining the ideas from cross-entropy clustering (CEC) with those from the information bottleneck method (IB), our method trades between three conflicting goals: the accuracy with which the data set is modeled, the simplicity of the model, and the consistency of the clustering with side information. Experiments demonstrate that CEC-IB has a performance comparable to Gaussian mixture models (GMM) in a classical semi-supervised scenario, but is faster, more robust to noisy labels, automatically determines the optimal number of clusters, and performs well when not all classes are present in the side information. Moreover, in contrast to other semi-supervised models, it can be successfully applied in discovering natural subgroups if the partition-level side information is derived from the top levels of a hierarchical clustering.

Łukasz Struski, Marek Śmieja, Jacek Tabor

Incomplete data are often represented as vectors with filled missing attributes joined with flag vectors indicating missing components. In this paper we generalize this approach and represent incomplete data as pointed affine subspaces. This allows to perform various affine transformations of data, as whitening or dimensionality reduction. We embed such generalized missing data into a vector space by mapping pointed affine subspace (generalized missing data point) to a vector containing imputed values joined with a corresponding projection matrix. Such an operation preserves the scalar product of the embedding defined for flag vectors and allows to input transformed incomplete data to typical classification methods.

Łukasz Struski, Marek Śmieja, Jacek Tabor

We construct $\bf genRBF$ kernel, which generalizes the classical Gaussian RBF kernel to the case of incomplete data. We model the uncertainty contained in missing attributes making use of data distribution and associate every point with a conditional probability density function. This allows to embed incomplete data into the function space and to define a kernel between two missing data points based on scalar product in $L_2$. Experiments show that introduced kernel applied to SVM classifier gives better results than other state-of-the-art methods, especially in the case when large number of features is missing. Moreover, it is easy to implement and can be used together with any kernel approaches with no additional modifications.

Jacek Tabor, Przemysław Spurek, Konrad Kamieniecki et al.

The R Package CEC performs clustering based on the cross-entropy clustering (CEC) method, which was recently developed with the use of information theory. The main advantage of CEC is that it combines the speed and simplicity of $k$-means with the ability to use various Gaussian mixture models and reduce unnecessary clusters. In this work we present a practical tutorial to CEC based on the R Package CEC. Functions are provided to encompass the whole process of clustering.